*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name W_PBE Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 74 max.ocupied.N 6 total.electron 74.0000 valence.electron 28.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 3.800 grid.num 12000 grid.num.output 2000 <<< SCF >>> scf.maxIter 50 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.40000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000010 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.30000 local.origin.ratio 3.40000 log.deri.RadF.calc ON log.deri.MinE -3.30000 log.deri.MaxE 2.30000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.01000 pcc.ratio.origin 6.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 9.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 14.00000 num.of.partition 2400 matching.point.ratio 0.65000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -2504.9827441649695 -2504.9827441649695 n= 2 l= 0 -429.8868255436489 -429.8868255436489 n= 2 l= 1 -363.5265600983913 -411.7319990853848 n= 3 l= 0 -100.6472965543549 -100.6472965543549 n= 3 l= 1 -82.1015934585462 -92.4818620826109 n= 3 l= 2 -65.0057856962235 -67.2038357241541 n= 4 l= 0 -20.3575653055971 -20.3575653055971 n= 4 l= 1 -14.5739157929122 -16.9797799835179 n= 4 l= 2 -8.3024698941957 -8.7427194959931 n= 4 l= 3 -1.2268105900806 -1.3144239880701 n= 5 l= 0 -2.8353341831903 -2.8353341831903 n= 5 l= 1 -1.4777830013666 -1.8294528323048 n= 5 l= 2 -0.1617864993749 -0.1876762633364 n= 6 l= 0 -0.2169835730821 -0.2169835730821 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -9836.7239592801016 Ekin = 17983.8944288133243 EHart = 6338.9907951402738 Exc = -231.3064760214799 Eec = -40204.5375423427395 Etot = Ekin + EHart + Exc + Eec Etot = -16112.9587944106206 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 420.1692079596 420.1692079596 L=0, dif of log deris for semi local = 1060.9170907627 1060.9170907627 L=1, dif of log deris for all electrons = 1421.8730696984 686.5276687373 L=1, dif of log deris for semi local = 216.4869493548 21127.1029536254 L=2, dif of log deris for all electrons = 6.5536870595 1.5263876750 L=2, dif of log deris for semi local = 2.5534970890 0.3405961299 L=3, dif of log deris for all electrons = 14162.2482122746 5410.8833721269 L=3, dif of log deris for semi local = 15328.8663157201 3397.2439314311 *********************************************************** ** Core electron densities for PCC ** ***********************************************************